(3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxoazetidin-1-yl)spiro[indole-3,2'-oxolane]-2-one

C46H57N3O6Si — CID 23816113

About (3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxoazetidin-1-yl)spiro[indole-3,2'-oxolane]-2-one

(3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxoazetidin-1-yl)spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23816113) has the molecular formula C46H57N3O6Si and a molecular weight of 776.06 g/mol. Its IUPAC name is (3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxoazetidin-1-yl)spiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxoazetidin-1-yl)spiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23816113
• Molecular Formula: C46H57N3O6Si
• Molecular Weight: 776.06 g/mol
• Exact Mass: 775.40
• IUPAC Name: (3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxoazetidin-1-yl)spiro[indole-3,2'-oxolane]-2-one
• SMILES: COc1ccc([Si](C)(C)[C@H]2[C@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)O[C@@]3(C(=O)N(C/C=C(\C)CCC=C(C)C)c4ccc(N5CCC5=O)cc43)[C@@H]2C)cc1
• InChI: InChI=1S/C46H57N3O6Si/c1-30(2)11-10-12-31(3)21-23-48-40-20-15-35(47-24-22-42(47)51)26-39(40)46(45(48)53)32(4)44(56(6,7)38-18-16-37(54-5)17-19-38)41(55-46)27-43(52)49-28-34-14-9-8-13-33(34)25-36(49)29-50/h8-9,11,13-21,26,32,36,41,44,50H,10,12,22-25,27-29H2,1-7H3/b31-21+/t32-,36+,41+,44-,46+/m1/s1
• InChIKey: QZYFVVXUDXTJBM-PGFIGYGNSA-N
• XLogP: 7.02
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.06
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxoazetidin-1-yl)spiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxoazetidin-1-yl)spiro[indole-3,2'-oxolane]-2-one (CID 23816113) is (3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxoazetidin-1-yl)spiro[indole-3,2'-oxolane]-2-one.

What is the SMILES notation for (3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxoazetidin-1-yl)spiro[indole-3,2'-oxolane]-2-one?

The canonical SMILES for (3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxoazetidin-1-yl)spiro[indole-3,2'-oxolane]-2-one is COc1ccc([Si](C)(C)[C@H]2[C@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)O[C@@]3(C(=O)N(C/C=C(\C)CCC=C(C)C)c4ccc(N5CCC5=O)cc43)[C@@H]2C)cc1.

What is the InChIKey of (3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxoazetidin-1-yl)spiro[indole-3,2'-oxolane]-2-one?

The InChIKey is QZYFVVXUDXTJBM-PGFIGYGNSA-N. The full InChI is InChI=1S/C46H57N3O6Si/c1-30(2)11-10-12-31(3)21-23-48-40-20-15-35(47-24-22-42(47)51)26-39(40)46(45(48)53)32(4)44(56(6,7)38-18-16-37(54-5)17-19-38)41(55-46)27-43(52)49-28-34-14-9-8-13-33(34)25-36(49)29-50/h8-9,11,13-21,26,32,36,41,44,50H,10,12,22-25,27-29H2,1-7H3/b31-21+/t32-,36+,41+,44-,46+/m1/s1.

What are the key properties of (3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxoazetidin-1-yl)spiro[indole-3,2'-oxolane]-2-one?

(3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxoazetidin-1-yl)spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 776.06 g/mol, XLogP of 7.02, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-(2-oxoazetidin-1-yl)spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23816113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).